4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C29H38N4O4S — CID 171082861

IUPAC4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(OC2CC(CCN3CCC4(CCNC4)C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C29H38N4O4S/c1-3-38(35,36)22-4-5-26(24(16-22)25-17-32(2)28(34)27-23(25)6-10-31-27)37-21-14-20(15-21)7-12-33-13-9-29(19-33)8-11-30-18-29/h4-6,10,16-17,20-21,30-31H,3,7-9,11-15,18-19H2,1-2H3
InChIKeyWAQRYDOLBNKFSP-UHFFFAOYSA-N
MW538.71 g/mol
LogP3.56
Rot. Bonds8

About 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171082861) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171082861
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)c1ccc(OC2CC(CCN3CCC4(CCNC4)C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C29H38N4O4S/c1-3-38(35,36)22-4-5-26(24(16-22)25-17-32(2)28(34)27-23(25)6-10-31-27)37-21-14-20(15-21)7-12-33-13-9-29(19-33)8-11-30-18-29/h4-6,10,16-17,20-21,30-31H,3,7-9,11-15,18-19H2,1-2H3
InChIKeyWAQRYDOLBNKFSP-UHFFFAOYSA-N
XLogP3.56
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171082861) is 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)c1ccc(OC2CC(CCN3CCC4(CCNC4)C3)C2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is WAQRYDOLBNKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-3-38(35,36)22-4-5-26(24(16-22)25-17-32(2)28(34)27-23(25)6-10-31-27)37-21-14-20(15-21)7-12-33-13-9-29(19-33)8-11-30-18-29/h4-6,10,16-17,20-21,30-31H,3,7-9,11-15,18-19H2,1-2H3.
What are the key properties of 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 538.71 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]cyclobutyl]oxy-5-ethylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171082861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).